ethane;3-(nitromethyl)cyclohexan-1-one

C9H17NO3 — CID 176671768

IUPACethane;3-(nitromethyl)cyclohexan-1-one
SMILESCC.O=C1CCCC(C[N+](=O)[O-])C1
InChIInChI=1S/C7H11NO3.C2H6/c9-7-3-1-2-6(4-7)5-8(10)11;1-2/h6H,1-5H2;1-2H3
InChIKeyYZAJOASLMLVJDU-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.05
Rot. Bonds2

About ethane;3-(nitromethyl)cyclohexan-1-one

ethane;3-(nitromethyl)cyclohexan-1-one (PubChem CID 176671768) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethane;3-(nitromethyl)cyclohexan-1-one.

Molecular Properties

Compound Nameethane;3-(nitromethyl)cyclohexan-1-one
PubChem CID176671768
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethane;3-(nitromethyl)cyclohexan-1-one
SMILESCC.O=C1CCCC(C[N+](=O)[O-])C1
InChIInChI=1S/C7H11NO3.C2H6/c9-7-3-1-2-6(4-7)5-8(10)11;1-2/h6H,1-5H2;1-2H3
InChIKeyYZAJOASLMLVJDU-UHFFFAOYSA-N
XLogP2.05
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(nitromethyl)cyclohexan-1-one?
The IUPAC name of ethane;3-(nitromethyl)cyclohexan-1-one (CID 176671768) is ethane;3-(nitromethyl)cyclohexan-1-one.
What is the SMILES notation for ethane;3-(nitromethyl)cyclohexan-1-one?
The canonical SMILES for ethane;3-(nitromethyl)cyclohexan-1-one is CC.O=C1CCCC(C[N+](=O)[O-])C1.
What is the InChIKey of ethane;3-(nitromethyl)cyclohexan-1-one?
The InChIKey is YZAJOASLMLVJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3.C2H6/c9-7-3-1-2-6(4-7)5-8(10)11;1-2/h6H,1-5H2;1-2H3.
What are the key properties of ethane;3-(nitromethyl)cyclohexan-1-one?
ethane;3-(nitromethyl)cyclohexan-1-one has a molecular weight of 187.24 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(nitromethyl)cyclohexan-1-one is sourced from PubChem (CID 176671768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).